ethyl 4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 552166
• 分子式: C21H31N5O3S
• 平均质量: 433.56754
• 单一同位素质量: 433.21476088
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(C(=O)OCC)CC1)C(=O)N1CCCCCCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H31N5O3S/c1-2-29-21(28)25-12-10-23(11-13-25)16-17-18(22-20-26(17)14-15-30-20)19(27)24-8-6-4-3-5-7-9-24/h14-15H,2-13,16H2,1H3
• InChIKey: BOCOVWQJRVPMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9341502
• LogD (pH = 7.4): 2.12504
• Log P: 2.1281078
• 摩尔折射率: 128.4699 cm^3
• 极化性: 44.46668 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.45
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3